2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid

C12H14N2O6 — CID 103245336

IUPAC2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCOC(=O)C(C)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-7(12(17)20-2)13-6-8-4-3-5-9(14(18)19)10(8)11(15)16/h3-5,7,13H,6H2,1-2H3,(H,15,16)
InChIKeyILSWFJKEYMALJC-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.94
Rot. Bonds6

About 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid

2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103245336) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103245336
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCOC(=O)C(C)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-7(12(17)20-2)13-6-8-4-3-5-9(14(18)19)10(8)11(15)16/h3-5,7,13H,6H2,1-2H3,(H,15,16)
InChIKeyILSWFJKEYMALJC-UHFFFAOYSA-N
XLogP0.94
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
CID 103253578
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid (CID 103245336) is 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid is COC(=O)C(C)NCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is ILSWFJKEYMALJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(12(17)20-2)13-6-8-4-3-5-9(14(18)19)10(8)11(15)16/h3-5,7,13H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid?
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103245336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).